PubChemLite - Tfmepo-cf2-2tft (C28H18F8O)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)C2=CC(=C(C=C2)C3=CC(=C(C(=C3)F)C(OC4=CC=C(C=C4)C(F)(F)F)(F)F)F)F

InChI

InChI=1S/C28H18F8O/c1-2-16-3-5-17(6-4-16)18-7-12-22(23(29)13-18)19-14-24(30)26(25(31)15-19)28(35,36)37-21-10-8-20(9-11-21)27(32,33)34/h3-15H,2H2,1H3

InChIKey

COECJNCSQREJFZ-UHFFFAOYSA-N

Compound name

2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluorobenzene

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	523.13028	226.5
[M+Na]+	545.11222	237.1
[M-H]-	521.11572	229.3
[M+NH4]+	540.15682	232.1
[M+K]+	561.08616	227.2
[M+H-H2O]+	505.12026	208.3
[M+HCOO]-	567.12120	236.0
[M+CH3COO]-	581.13685	246.7
[M+Na-2H]-	543.09767	222.5
[M]+	522.12245	218.8
[M]-	522.12355	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.13028

226.5

[M+Na]+

545.11222

237.1

[M-H]-

521.11572

229.3

[M+NH4]+

540.15682

232.1

[M+K]+

561.08616

227.2

[M+H-H2O]+

505.12026

208.3

[M+HCOO]-

567.12120

236.0

[M+CH3COO]-

581.13685

246.7

[M+Na-2H]-

543.09767

222.5

[M]+

522.12245

218.8

[M]-

522.12355

218.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tfmepo-cf2-2tft

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe